4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline

C22H25N3 — CID 5130113

IUPAC4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
SMILESCc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C22H25N3/c1-17-6-4-7-18(16-17)22(25-14-5-11-23-13-15-25)20-10-12-24-21-9-3-2-8-19(20)21/h2-4,6-10,12,16,22-23H,5,11,13-15H2,1H3
InChIKeyIRJXFPBQYPJYAE-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.93
Rot. Bonds3

About 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline

4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline (PubChem CID 5130113) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline.

Molecular Properties

Compound Name4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
PubChem CID5130113
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC Name4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline
SMILESCc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1
InChIInChI=1S/C22H25N3/c1-17-6-4-7-18(16-17)22(25-14-5-11-23-13-15-25)20-10-12-24-21-9-3-2-8-19(20)21/h2-4,6-10,12,16,22-23H,5,11,13-15H2,1H3
InChIKeyIRJXFPBQYPJYAE-UHFFFAOYSA-N
XLogP3.93
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1,4-diazepan-1-yl-[3-(trifluoromethyl)phenyl]methyl]quinoline
CID 3695417
4-[phenyl(piperazin-1-yl)methyl]quinoline
CID 3561540
4-[1,4-diazepan-1-yl-(2,3-dimethoxyphenyl)methyl]quinoline
CID 3750378
4-[1-(1,4-diazepan-1-yl)ethyl]quinoline
CID 3750688
1-[(2-chlorophenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3259309
1-[(S)-(3-methylphenyl)-phenylmethyl]piperazine
CID 92754605
4-(1-piperazin-1-ylethyl)quinoline
CID 3377936
1-[(3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3847657
4-[(2,4-dichlorophenyl)-piperazin-1-ylmethyl]quinoline
CID 4209519
1-[(3,4-dimethoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3719968
1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
4-[(1S)-1-piperazin-1-ylprop-2-enyl]quinoline
CID 171284620

Frequently Asked Questions

What is the IUPAC name of 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline?
The IUPAC name of 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline (CID 5130113) is 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline.
What is the SMILES notation for 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline?
The canonical SMILES for 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline is Cc1cccc(C(c2ccnc3ccccc23)N2CCCNCC2)c1.
What is the InChIKey of 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline?
The InChIKey is IRJXFPBQYPJYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3/c1-17-6-4-7-18(16-17)22(25-14-5-11-23-13-15-25)20-10-12-24-21-9-3-2-8-19(20)21/h2-4,6-10,12,16,22-23H,5,11,13-15H2,1H3.
What are the key properties of 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline?
4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline has a molecular weight of 331.46 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,4-diazepan-1-yl-(3-methylphenyl)methyl]quinoline is sourced from PubChem (CID 5130113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).